2-methyl-3,7-dihydropurine-6-thione

C6H6N4S — CID 3037429

IUPAC2-methyl-3,7-dihydropurine-6-thione
SMILESCc1nc(=S)c2[nH]cnc2[nH]1
InChIInChI=1S/C6H6N4S/c1-3-9-5-4(6(11)10-3)7-2-8-5/h2H,1H3,(H2,7,8,9,10,11)
InChIKeyYWQVHMHIKOYWHQ-UHFFFAOYSA-N
MW166.21 g/mol
LogP1.32
Rot. Bonds

About 2-methyl-3,7-dihydropurine-6-thione

2-methyl-3,7-dihydropurine-6-thione (PubChem CID 3037429) has the molecular formula C6H6N4S and a molecular weight of 166.21 g/mol. Its IUPAC name is 2-methyl-3,7-dihydropurine-6-thione.

Molecular Properties

Compound Name2-methyl-3,7-dihydropurine-6-thione
PubChem CID3037429
Molecular FormulaC6H6N4S
Molecular Weight166.21 g/mol
Exact Mass166.03
IUPAC Name2-methyl-3,7-dihydropurine-6-thione
SMILESCc1nc(=S)c2[nH]cnc2[nH]1
InChIInChI=1S/C6H6N4S/c1-3-9-5-4(6(11)10-3)7-2-8-5/h2H,1H3,(H2,7,8,9,10,11)
InChIKeyYWQVHMHIKOYWHQ-UHFFFAOYSA-N
XLogP1.32
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,7-dihydropurine-6-thione?
The IUPAC name of 2-methyl-3,7-dihydropurine-6-thione (CID 3037429) is 2-methyl-3,7-dihydropurine-6-thione.
What is the SMILES notation for 2-methyl-3,7-dihydropurine-6-thione?
The canonical SMILES for 2-methyl-3,7-dihydropurine-6-thione is Cc1nc(=S)c2[nH]cnc2[nH]1.
What is the InChIKey of 2-methyl-3,7-dihydropurine-6-thione?
The InChIKey is YWQVHMHIKOYWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4S/c1-3-9-5-4(6(11)10-3)7-2-8-5/h2H,1H3,(H2,7,8,9,10,11).
What are the key properties of 2-methyl-3,7-dihydropurine-6-thione?
2-methyl-3,7-dihydropurine-6-thione has a molecular weight of 166.21 g/mol, XLogP of 1.32, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,7-dihydropurine-6-thione is sourced from PubChem (CID 3037429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).